Mrv1652305152102212D
16 16 0 0 0 0 999 V2000
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 1 1 0 0 0 0
8 4 1 0 0 0 0
8 7 2 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
11 5 2 0 0 0 0
12 10 2 0 0 0 0
13 2 1 0 0 0 0
13 9 1 0 0 0 0
14 8 1 0 0 0 0
14 10 1 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0007013
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C=O)=C(\[H])C1=C(C)C(OC)=CC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-7-8(4-3-5-11)14-10(12)6-9(7)13-2/h3-6H,1-2H3/b4-3+
> <INCHI_KEY>
AIRRMJKMFDZHMS-ONEGZZNKSA-N
> <FORMULA>
C10H10O4
> <MOLECULAR_WEIGHT>
194.186
> <EXACT_MASS>
194.057908802
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
19.20305001180759
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)prop-2-enal
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
0.547234303
> <ALOGPS_LOGS>
-2.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.696956678020333
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
53.64440000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.36e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
> <JCHEM_VEBER_RULE>
0
$$$$